Bioresmethrin_CONF236_water

Title:	Bioresmethrin_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454686
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF236_water
O	-1.560955	1.748025	0.892699
O	-2.220360	1.975572	-1.230969
O	2.142391	2.607633	-1.295252
C	-1.834969	-1.273071	-0.037404
C	-2.716492	-0.899238	1.122720
C	-2.722919	-0.041855	-0.116758
C	-0.341018	-1.116645	0.116264
C	-2.226401	-2.434168	-0.916306
C	-3.939090	-1.667965	1.456780
C	-2.150698	1.315826	-0.216237
C	-4.110398	-2.435610	2.537109
C	-5.403657	-3.154025	2.776463
C	-3.061130	-2.666137	3.580252
C	-0.819001	2.981459	0.826736
C	0.508896	2.752861	0.200684
C	1.641416	2.115622	0.805054
C	0.874678	3.022957	-1.073553
C	2.601571	2.048643	-0.144857
C	3.950805	1.429975	-0.175089
C	3.928961	0.119301	-0.926499
C	4.491196	0.005066	-2.192650
C	3.300302	-0.990594	-0.366003
C	4.428340	-1.197064	-2.888130
C	3.235166	-2.190669	-1.057120
C	3.799639	-2.296976	-2.323153
H	-2.176561	-0.492023	1.971171
H	-3.579883	-0.160896	-0.772191
H	0.124381	-0.816466	-0.825005
H	-0.064585	-0.387920	0.875985
H	0.100655	-2.071192	0.409688
H	-1.911749	-3.377166	-0.464648
H	-3.301273	-2.489391	-1.084712
H	-1.741791	-2.357666	-1.891379
H	-4.762355	-1.593090	0.751765
H	-5.845949	-2.856786	3.730830
H	-5.247556	-4.234396	2.833353
H	-6.134293	-2.959584	1.991708
H	-2.800222	-3.726511	3.625426
H	-3.433014	-2.400970	4.572755
H	-2.142590	-2.109659	3.405170
H	-0.714280	3.292030	1.864544
H	-1.389120	3.747584	0.301600
H	1.718913	1.751411	1.817674
H	0.366708	3.500388	-1.896782
H	4.266500	1.265941	0.856279
H	4.675552	2.111088	-0.626884
H	4.983193	0.860958	-2.639137
H	2.855721	-0.912644	0.619889
H	4.870160	-1.271679	-3.873428
H	2.744072	-3.044476	-0.608018
H	3.749209	-3.232702	-2.864425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.440905
O1	C10	1.328282
O2	C10	1.212353
O3	C17	1.352309
O3	C18	1.358943
C4	C6	1.520081
C4	C5	1.504235
C4	C8	1.507924
C4	C7	1.509958
C5	H26	1.084997
C5	C9	1.482324
C5	C6	1.507134
C6	C10	1.476696
C6	H27	1.085426
C7	H30	1.091940
C7	H29	1.088408
C7	H28	1.092104
C8	H33	1.091543
C8	H31	1.091900
C8	H32	1.089385
C9	H34	1.086470
C9	C11	1.336314
C11	C12	1.498642
C11	C13	1.497416
C12	H35	1.093064
C12	H36	1.093072
C12	H37	1.089714
C13	H40	1.088135
C13	H39	1.092554
C13	H38	1.092935
C14	H41	1.088332
C14	H42	1.089840
C14	C15	1.485769
C15	C16	1.433157
C15	C17	1.352933
C16	H43	1.078914
C16	C18	1.352300
C17	H44	1.078740
C18	C19	1.484620
C19	H45	1.091004
C19	C20	1.510947
C19	H46	1.092379
C20	C21	1.390071
C20	C22	1.393282
C21	H47	1.083496
C21	C23	1.390237
C22	H48	1.084302
C22	C24	1.386386
C23	C25	1.387181
C23	H49	1.082398
C24	H50	1.082521
C24	C25	1.390241
C25	H51	1.082175

Solvation input


CPCM Dielectric	-0.03213054Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73907755	Eh
Nuclear Repulsion	2154.85786669	Eh
Electronic Energy	-3234.59694424	Eh
One Electron Energy	-5748.90218474	Eh
Two Electron Energy	2514.30524049	Eh
Potential Energy	-2154.60049760	Eh
Kinetic Energy	1074.86142005	Eh
Virial Ratio	2.00453794
Dispersion correction	-0.025843164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90944	14.48220	0.57276
y	-22.26026	21.37160	-0.88867
z	11.46081	-9.92326	1.53755
μ [Debye]			4.74292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73907755	Eh
Final Single Point Energy	-1079.76492071
CPCM Dielectric	-0.03213054	Eh
Nuclear Repulsion	2154.85786669	Eh
Dispersion correction	-0.025843164	Eh

Report data

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